Automated Design Optimization via Strategic Search with Large Language Models

Abstract: Traditional optimization methods excel in well-defined search spaces but struggle with design problems where transformations and design parameters are difficult to define. LLMs offer a promising alternative by dynamically interpreting design spaces and leveraging encoded domain knowledge. To this end, we introduce AUTO, an LLM agent framework that treats design optimization as a gradient-free search problem guided by strategic LLM reasoning. The framework employs two collaborative agents: a Strategist that selects between exploration and exploitation strategies, and an Implementor that executes detailed designs. Applied to GPU code optimization -- a domain critical to fields from machine learning to scientific computing -- AUTO generates solutions competitive with expert implementations for chemical kinetics integration and dense matrix multiplication. The framework achieves 50-70% search efficiency relative to Bayesian optimization methodologies. It completes optimizations in approximately 8 hours at an estimated cost of up to \$159 per run, compared to an estimated cost of up to \$480 with median-wage software developers. These findings open the door to automating design optimization in ill-defined search spaces with limited prior information.